3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid

C9H9F3N2O3 — CID 83825394

IUPAC3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESCOc1nc(C(F)(F)F)ncc1CCC(=O)O
InChIInChI=1S/C9H9F3N2O3/c1-17-7-5(2-3-6(15)16)4-13-8(14-7)9(10,11)12/h4H,2-3H2,1H3,(H,15,16)
InChIKeyYDXQCUHXQNREMX-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.52
Rot. Bonds4

About 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid

3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 83825394) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
PubChem CID83825394
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESCOc1nc(C(F)(F)F)ncc1CCC(=O)O
InChIInChI=1S/C9H9F3N2O3/c1-17-7-5(2-3-6(15)16)4-13-8(14-7)9(10,11)12/h4H,2-3H2,1H3,(H,15,16)
InChIKeyYDXQCUHXQNREMX-UHFFFAOYSA-N
XLogP1.52
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (CID 83825394) is 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is COc1nc(C(F)(F)F)ncc1CCC(=O)O.
What is the InChIKey of 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is YDXQCUHXQNREMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-17-7-5(2-3-6(15)16)4-13-8(14-7)9(10,11)12/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 250.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 83825394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).